MMsINC Database Search


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MMsINC code: MMs02217988

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O1N(CCC2(c3cc(OC(=O)NC)ccc3N(C12)C)C)C

InChI:

InChI=1/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.011 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -1.90672	SlogP: 1.7055	Reactive groups: 1

Topological Properties
Globularity: 0.23164	Sterimol/B1: 2.15693	Sterimol/B2: 4.25896	Sterimol/B3: 5.77518
Sterimol/B4: 6.55248	Sterimol/L: 13.6533

Surface and Volume Properties
Accessible surface: 518.726	Positive charged surface: 427.291	Negative charged surface: 91.4346	Volume: 282.875
Hydrophobic surface: 428.853	Hydrophilic surface: 89.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.